Chemical Components in the PDB

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A8D : Summary

Code

A8D

One-letter code

X

Molecule name

5-methoxy-N-(methylsulfonyl)-1H-indole-2-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-methoxy-N-(methylsulfonyl)-1H-indole-2-carboxamide
OpenEye OEToolkits 1.7.6 5-methoxy-N-methylsulfonyl-1H-indole-2-carboxamide

Formula

C11 H12 N2 O4 S

Formal charge

0

Molecular weight

268.289 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COc1ccc2nc(cc2c1)C(=O)NS(C)(=O)=O
SMILES CACTVS 3.385 COc1ccc2[nH]c(cc2c1)C(=O)N[S](C)(=O)=O
SMILES OpenEye OEToolkits 1.7.6 COc1ccc2c(c1)cc([nH]2)C(=O)NS(=O)(=O)C
Canonical SMILES CACTVS 3.385 COc1ccc2[nH]c(cc2c1)C(=O)N[S](C)(=O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 COc1ccc2c(c1)cc([nH]2)C(=O)NS(=O)(=O)C

IUPAC InChI

InChI=1S/C11H12N2O4S/c1-17-8-3-4-9-7(5-8)6-10(12-9)11(14)13-18(2,15)16/h3-6,12H,1-2H3,(H,13,14)

IUPAC InChI key

DXGOZIMONBKDBI-UHFFFAOYSA-N
A8D

wwPDB Information

Atom count

30 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-08-27

Last modified at

2015-09-24

Status

Released

Obsoleted

Not Assigned